[4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C28H33BrF3N5O — CID 4097771

About [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 4097771) has the molecular formula C28H33BrF3N5O and a molecular weight of 592.50 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 4097771
• Molecular Formula: C28H33BrF3N5O
• Molecular Weight: 592.50 g/mol
• Exact Mass: 591.18
• IUPAC Name: [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: O=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
• InChI: InChI=1S/C28H33BrF3N5O/c29-21-3-1-20(2-4-21)23-12-24(28(30,31)32)37-25(34-23)22(16-33-37)26(38)35-5-7-36(8-6-35)27-13-17-9-18(14-27)11-19(10-17)15-27/h1-4,16-19,23-24,34H,5-15H2
• InChIKey: PDXWEDPGKPWEPA-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.50
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 4097771) is [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.

What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The InChIKey is PDXWEDPGKPWEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrF3N5O/c29-21-3-1-20(2-4-21)23-12-24(28(30,31)32)37-25(34-23)22(16-33-37)26(38)35-5-7-36(8-6-35)27-13-17-9-18(14-27)11-19(10-17)15-27/h1-4,16-19,23-24,34H,5-15H2.

What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?

[4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 592.50 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-adamantyl)piperazin-1-yl]-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 4097771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).